============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 13 1.000 58.370 7.163 -7.402 -99.200 -91.000 PHE 22 1.000 58.822 -0.503 -0.992 -99.200 -91.000 PHE 26 1.000 64.600 -2.241 7.816 -99.200 -91.000 PHE 29 1.000 65.727 -9.247 3.399 -99.200 -91.000 PHE 75 1.000 60.799 0.717 6.409 -99.200 -91.000 PHE 78 1.000 65.451 -2.216 2.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smgA7 ALA 1 HA 0.01 -0.10 0.20 -0.75 4.34 3.70 1smgA7 ALA 1 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1smgA7 SER 2 H 0.01 0.04 0.07 -0.55 8.46 8.03 1smgA7 SER 2 HA 0.01 -0.01 0.32 -0.75 4.49 4.05 1smgA7 SER 2 HB2 0.01 0.15 -0.27 -0.04 3.95 3.80 1smgA7 SER 2 HB3 0.00 -0.12 0.15 -0.04 3.93 3.92 1smgA7 MET 3 H 0.00 0.13 0.12 -0.55 8.47 8.18 1smgA7 MET 3 HA 0.01 0.17 0.87 -0.75 4.52 4.81 1smgA7 MET 3 HB2 0.01 -0.06 -0.04 -0.04 2.15 2.02 1smgA7 MET 3 HB3 0.00 0.01 -0.06 -0.04 2.03 1.95 1smgA7 MET 3 HG2 0.00 -0.03 -0.03 -0.04 2.63 2.54 1smgA7 MET 3 HG3 0.01 0.16 -0.03 -0.04 2.56 2.66 1smgA7 MET 3 HE3 0.01 -0.01 -0.15 -0.04 2.10 1.91 1smgA7 THR 4 H 0.00 0.16 0.10 -0.55 8.28 7.99 1smgA7 THR 4 HA -0.00 0.14 0.54 -0.75 4.39 4.32 1smgA7 THR 4 HB -0.01 -0.02 0.13 -0.04 4.32 4.39 1smgA7 THR 4 HG23 0.00 0.05 -0.00 -0.04 1.22 1.23 1smgA7 ASP 5 H -0.00 0.21 0.22 -0.55 8.40 8.28 1smgA7 ASP 5 HA -0.00 0.15 0.47 -0.75 4.63 4.49 1smgA7 ASP 5 HB2 -0.01 0.02 0.08 -0.04 2.71 2.75 1smgA7 ASP 5 HB3 -0.00 0.06 0.09 -0.04 2.70 2.81 1smgA7 GLN 6 H -0.01 0.11 -0.05 -0.55 8.47 7.97 1smgA7 GLN 6 HA -0.01 0.12 0.40 -0.75 4.36 4.11 1smgA7 GLN 6 HB2 -0.02 0.10 0.05 -0.04 2.15 2.23 1smgA7 GLN 6 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 1smgA7 GLN 6 HG2 -0.01 -0.19 0.04 -0.04 2.40 2.20 1smgA7 GLN 6 HG3 -0.02 0.05 -0.09 -0.04 2.39 2.29 1smgA7 GLN 6 HE21 -0.01 0.09 -0.00 -0.04 6.97 7.00 1smgA7 GLN 6 HE22 -0.01 -0.08 0.07 -0.04 7.69 7.62 1smgA7 GLN 7 H -0.01 0.08 -0.40 -0.55 8.47 7.60 1smgA7 GLN 7 HA -0.02 0.07 0.49 -0.75 4.36 4.15 1smgA7 GLN 7 HB2 -0.01 0.08 0.04 -0.04 2.15 2.22 1smgA7 GLN 7 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 1smgA7 GLN 7 HG2 -0.03 0.04 -0.03 -0.04 2.40 2.34 1smgA7 GLN 7 HG3 -0.01 -0.07 0.01 -0.04 2.39 2.27 1smgA7 GLN 7 HE21 -0.01 0.01 -0.14 -0.04 6.97 6.79 1smgA7 GLN 7 HE22 -0.00 -0.12 -0.23 -0.04 7.69 7.30 1smgA7 ALA 8 H -0.00 0.22 -0.47 -0.55 8.40 7.60 1smgA7 ALA 8 HA 0.01 0.06 0.44 -0.75 4.34 4.09 1smgA7 ALA 8 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1smgA7 GLU 9 H 0.00 0.41 -0.17 -0.55 8.60 8.30 1smgA7 GLU 9 HA 0.02 0.12 0.61 -0.75 4.29 4.30 1smgA7 GLU 9 HB2 -0.00 0.06 0.11 -0.04 2.09 2.22 1smgA7 GLU 9 HB3 0.00 0.01 0.02 -0.04 1.99 1.97 1smgA7 GLU 9 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1smgA7 GLU 9 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 1smgA7 ALA 10 H 0.01 0.36 -0.10 -0.55 8.40 8.13 1smgA7 ALA 10 HA 0.08 0.07 0.43 -0.75 4.34 4.16 1smgA7 ALA 10 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1smgA7 ARG 11 H 0.02 0.44 -0.25 -0.55 8.46 8.12 1smgA7 ARG 11 HA 0.01 0.01 0.45 -0.75 4.34 4.06 1smgA7 ARG 11 HB2 -0.00 0.09 0.15 -0.04 1.90 2.09 1smgA7 ARG 11 HB3 0.01 0.06 -0.01 -0.04 1.80 1.83 1smgA7 ARG 11 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1smgA7 ARG 11 HG3 0.00 0.01 0.12 -0.04 1.67 1.76 1smgA7 ARG 11 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 1smgA7 ARG 11 HD3 -0.01 0.02 0.03 -0.04 3.22 3.21 1smgA7 ALA 12 H 0.05 0.14 -0.63 -0.55 8.40 7.41 1smgA7 ALA 12 HA 0.04 0.04 0.46 -0.75 4.34 4.12 1smgA7 ALA 12 HB3 0.05 -0.00 0.11 -0.04 1.41 1.52 1smgA7 PHE 13 H 0.17 0.32 -0.24 -0.55 8.34 8.04 1smgA7 PHE 13 HA 0.01 0.07 0.60 -0.75 4.62 4.55 1smgA7 PHE 13 HB2 0.00 -0.01 0.06 -0.04 3.15 3.16 1smgA7 PHE 13 HB3 0.00 0.05 0.11 -0.04 3.06 3.18 1smgA7 PHE 13 HD2 0.01 0.00 -0.01 -0.04 7.28 7.24 1smgA7 PHE 13 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 1smgA7 PHE 13 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1smgA7 LEU 14 H 0.04 0.35 -0.19 -0.55 8.37 8.03 1smgA7 LEU 14 HA -0.21 0.02 0.77 -0.75 4.35 4.17 1smgA7 LEU 14 HB2 0.03 0.02 0.14 -0.04 1.64 1.79 1smgA7 LEU 14 HB3 0.10 -0.15 0.05 -0.04 1.64 1.60 1smgA7 LEU 14 HG 0.10 0.22 0.08 -0.04 1.64 2.00 1smgA7 LEU 14 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 1smgA7 LEU 14 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 1smgA7 SER 15 H -0.12 0.07 0.19 -0.55 8.46 8.05 1smgA7 SER 15 HA -0.04 0.33 0.73 -0.75 4.49 4.76 1smgA7 SER 15 HB2 -0.05 -0.06 0.18 -0.04 3.95 3.98 1smgA7 SER 15 HB3 -0.08 0.19 0.06 -0.04 3.93 4.06 1smgA7 GLU 16 H -0.03 0.24 0.17 -0.55 8.60 8.45 1smgA7 GLU 16 HA -0.01 0.10 0.39 -0.75 4.29 4.01 1smgA7 GLU 16 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.14 1smgA7 GLU 16 HB3 -0.01 0.04 0.03 -0.04 1.99 2.00 1smgA7 GLU 16 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1smgA7 GLU 16 HG3 -0.01 0.01 0.10 -0.04 2.34 2.41 1smgA7 GLU 17 H -0.05 0.08 -0.23 -0.55 8.60 7.85 1smgA7 GLU 17 HA -0.07 0.12 0.42 -0.75 4.29 4.01 1smgA7 GLU 17 HB2 -0.06 0.06 0.07 -0.04 2.09 2.12 1smgA7 GLU 17 HB3 -0.05 0.01 0.08 -0.04 1.99 1.99 1smgA7 GLU 17 HG2 -0.06 0.04 0.01 -0.04 2.34 2.28 1smgA7 GLU 17 HG3 -0.08 -0.19 -0.06 -0.04 2.34 1.96 1smgA7 MET 18 H -0.10 0.17 -0.44 -0.55 8.47 7.55 1smgA7 MET 18 HA -0.34 0.16 0.66 -0.75 4.52 4.25 1smgA7 MET 18 HB2 -0.06 -0.05 0.24 -0.04 2.15 2.23 1smgA7 MET 18 HB3 0.09 0.04 0.02 -0.04 2.03 2.13 1smgA7 MET 18 HG2 0.06 0.06 0.03 -0.04 2.63 2.74 1smgA7 MET 18 HG3 -0.09 -0.01 -0.05 -0.04 2.56 2.37 1smgA7 MET 18 HE3 -0.26 0.07 0.04 -0.04 2.10 1.92 1smgA7 ILE 19 H -0.06 0.54 0.07 -0.55 8.25 8.25 1smgA7 ILE 19 HA 0.22 -0.01 0.32 -0.75 4.18 3.94 1smgA7 ILE 19 HB 0.04 0.06 0.03 -0.04 1.89 1.98 1smgA7 ILE 19 HG12 0.00 -0.03 0.00 -0.04 1.49 1.43 1smgA7 ILE 19 HG13 0.14 -0.07 0.02 -0.04 1.21 1.25 1smgA7 ILE 19 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.96 1smgA7 ILE 19 HD13 0.01 0.09 -0.22 -0.04 0.88 0.73 1smgA7 ALA 20 H -0.12 0.23 -0.84 -0.55 8.40 7.12 1smgA7 ALA 20 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1smgA7 ALA 20 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 1smgA7 GLU 21 H -0.34 0.38 -0.13 -0.55 8.60 7.97 1smgA7 GLU 21 HA -0.09 0.04 0.44 -0.75 4.29 3.92 1smgA7 GLU 21 HB2 -0.65 0.05 0.21 -0.04 2.09 1.66 1smgA7 GLU 21 HB3 -0.10 -0.01 0.04 -0.04 1.99 1.89 1smgA7 GLU 21 HG2 -0.20 0.16 0.21 -0.04 2.34 2.47 1smgA7 GLU 21 HG3 -0.14 -0.01 0.11 -0.04 2.34 2.25 1smgA7 PHE 22 H -0.96 0.38 -0.10 -0.55 8.34 7.11 1smgA7 PHE 22 HA 0.19 0.04 0.33 -0.75 4.62 4.42 1smgA7 PHE 22 HB2 0.21 0.06 -0.02 -0.04 3.15 3.36 1smgA7 PHE 22 HB3 0.28 -0.04 -0.01 -0.04 3.06 3.25 1smgA7 PHE 22 HD2 0.08 -0.02 -0.07 -0.04 7.28 7.22 1smgA7 PHE 22 HE2 0.03 -0.00 -0.11 -0.04 7.38 7.25 1smgA7 PHE 22 HZ 0.01 0.01 -0.04 -0.04 7.32 7.25 1smgA7 LYS 23 H 0.25 0.44 -0.50 -0.55 8.42 8.05 1smgA7 LYS 23 HA -0.30 -0.09 0.37 -0.75 4.32 3.54 1smgA7 LYS 23 HB2 0.01 0.23 0.21 -0.04 1.87 2.28 1smgA7 LYS 23 HB3 -0.14 0.06 0.03 -0.04 1.79 1.70 1smgA7 LYS 23 HG2 -2.22 -0.09 0.07 -0.04 1.46 -0.81 1smgA7 LYS 23 HG3 -0.50 0.00 0.02 -0.04 1.46 0.94 1smgA7 LYS 23 HD2 -0.23 0.06 -0.07 -0.04 1.69 1.41 1smgA7 LYS 23 HD3 -0.33 -0.12 0.07 -0.04 1.68 1.25 1smgA7 LYS 23 HE2 -0.23 -0.06 0.02 -0.04 2.99 2.67 1smgA7 LYS 23 HE3 -0.56 -0.01 0.01 -0.04 2.99 2.40 1smgA7 ALA 24 H 0.02 0.47 -0.22 -0.55 8.40 8.13 1smgA7 ALA 24 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 1smgA7 ALA 24 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1smgA7 ALA 25 H 0.14 0.34 -0.17 -0.55 8.40 8.16 1smgA7 ALA 25 HA -0.00 0.05 0.42 -0.75 4.34 4.04 1smgA7 ALA 25 HB3 0.37 0.01 0.03 -0.04 1.41 1.78 1smgA7 PHE 26 H 0.18 0.44 -0.47 -0.55 8.34 7.93 1smgA7 PHE 26 HA -0.16 -0.03 0.33 -0.75 4.62 4.00 1smgA7 PHE 26 HB2 -0.13 0.08 0.11 -0.04 3.15 3.17 1smgA7 PHE 26 HB3 -0.25 0.02 0.23 -0.04 3.06 3.02 1smgA7 PHE 26 HD2 -0.67 0.06 -0.06 -0.04 7.28 6.57 1smgA7 PHE 26 HE2 0.17 0.06 -0.19 -0.04 7.38 7.38 1smgA7 PHE 26 HZ 0.16 0.03 0.09 -0.04 7.32 7.56 1smgA7 ASP 27 H 0.02 0.41 0.03 -0.55 8.40 8.31 1smgA7 ASP 27 HA -0.22 -0.08 0.32 -0.75 4.63 3.89 1smgA7 ASP 27 HB2 -0.07 0.12 0.08 -0.04 2.71 2.80 1smgA7 ASP 27 HB3 -0.09 0.05 0.03 -0.04 2.70 2.64 1smgA7 MET 28 H -0.12 0.15 -1.16 -0.55 8.47 6.79 1smgA7 MET 28 HA -0.23 0.02 0.33 -0.75 4.52 3.89 1smgA7 MET 28 HB2 -0.30 0.04 0.17 -0.04 2.15 2.01 1smgA7 MET 28 HB3 -1.18 -0.02 0.04 -0.04 2.03 0.83 1smgA7 MET 28 HG2 -0.26 -0.03 0.04 -0.04 2.63 2.33 1smgA7 MET 28 HG3 -0.20 0.02 -0.01 -0.04 2.56 2.32 1smgA7 MET 28 HE3 -0.77 -0.01 -0.16 -0.04 2.10 1.11 1smgA7 PHE 29 H -0.20 0.53 -0.03 -0.55 8.34 8.09 1smgA7 PHE 29 HA -0.03 0.09 0.54 -0.75 4.62 4.47 1smgA7 PHE 29 HB2 -0.03 -0.03 0.01 -0.04 3.15 3.06 1smgA7 PHE 29 HB3 0.01 -0.12 0.12 -0.04 3.06 3.03 1smgA7 PHE 29 HD2 0.03 0.05 0.05 -0.04 7.28 7.37 1smgA7 PHE 29 HE2 0.11 -0.03 -0.11 -0.04 7.38 7.30 1smgA7 PHE 29 HZ 0.11 0.03 -0.01 -0.04 7.32 7.40 1smgA7 ASP 30 H -0.12 0.44 -1.08 -0.55 8.40 7.09 1smgA7 ASP 30 HA -0.07 0.05 0.91 -0.75 4.63 4.77 1smgA7 ASP 30 HB2 -0.38 0.11 -0.19 -0.04 2.71 2.22 1smgA7 ASP 30 HB3 -0.19 0.06 0.19 -0.04 2.70 2.72 1smgA7 ALA 31 H -0.03 0.19 -0.03 -0.55 8.40 7.98 1smgA7 ALA 31 HA -0.05 0.22 0.54 -0.75 4.34 4.29 1smgA7 ALA 31 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 1smgA7 ASP 32 H -0.03 -0.00 -0.04 -0.55 8.40 7.78 1smgA7 ASP 32 HA -0.02 0.14 0.44 -0.75 4.63 4.44 1smgA7 ASP 32 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 1smgA7 ASP 32 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 1smgA7 GLY 33 H -0.05 -0.03 -0.47 -0.55 8.43 7.34 1smgA7 GLY 33 HA2 -0.05 0.00 0.26 -0.51 4.01 3.71 1smgA7 GLY 33 HA3 -0.03 0.19 0.45 -0.51 4.01 4.12 1smgA7 GLY 34 H -0.03 0.01 -0.02 -0.55 8.43 7.83 1smgA7 GLY 34 HA2 0.01 0.28 0.68 -0.51 4.01 4.47 1smgA7 GLY 34 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 1smgA7 GLY 35 H -0.02 0.02 -0.16 -0.55 8.43 7.72 1smgA7 GLY 35 HA2 0.15 0.02 0.26 -0.51 4.01 3.92 1smgA7 GLY 35 HA3 0.12 0.21 0.65 -0.51 4.01 4.48 1smgA7 ASP 36 H -0.01 0.03 -0.18 -0.55 8.40 7.69 1smgA7 ASP 36 HA 0.31 0.03 0.66 -0.75 4.63 4.88 1smgA7 ASP 36 HB2 0.14 0.01 -0.18 -0.04 2.71 2.64 1smgA7 ASP 36 HB3 0.23 -0.07 -0.16 -0.04 2.70 2.65 1smgA7 ILE 37 H 0.06 0.25 0.14 -0.55 8.25 8.14 1smgA7 ILE 37 HA -0.02 0.15 0.91 -0.75 4.18 4.47 1smgA7 ILE 37 HB -0.02 0.21 -0.25 -0.04 1.89 1.79 1smgA7 ILE 37 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.42 1smgA7 ILE 37 HG13 0.12 0.02 -0.06 -0.04 1.21 1.25 1smgA7 ILE 37 HG23 -0.13 -0.01 -0.09 -0.04 0.93 0.66 1smgA7 ILE 37 HD13 0.12 -0.04 -0.34 -0.04 0.88 0.58 1smgA7 SER 38 H 0.03 0.18 0.20 -0.55 8.46 8.32 1smgA7 SER 38 HA 0.04 0.11 0.55 -0.75 4.49 4.43 1smgA7 SER 38 HB2 0.02 -0.13 0.10 -0.04 3.95 3.90 1smgA7 SER 38 HB3 0.02 0.14 0.16 -0.04 3.93 4.21 1smgA7 THR 39 H 0.02 0.27 0.21 -0.55 8.28 8.23 1smgA7 THR 39 HA -0.00 0.09 0.34 -0.75 4.39 4.06 1smgA7 THR 39 HB -0.02 0.04 0.03 -0.04 4.32 4.32 1smgA7 THR 39 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1smgA7 LYS 40 H 0.01 0.05 -0.43 -0.55 8.42 7.49 1smgA7 LYS 40 HA -0.01 0.08 0.36 -0.75 4.32 4.00 1smgA7 LYS 40 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 1smgA7 LYS 40 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 1smgA7 LYS 40 HG2 0.00 -0.08 0.05 -0.04 1.46 1.39 1smgA7 LYS 40 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1smgA7 LYS 40 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1smgA7 LYS 40 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1smgA7 LYS 40 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1smgA7 LYS 40 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 1smgA7 ALA 41 H 0.01 0.28 -0.25 -0.55 8.40 7.90 1smgA7 ALA 41 HA 0.02 0.10 0.53 -0.75 4.34 4.24 1smgA7 ALA 41 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1smgA7 LEU 42 H -0.05 0.22 -0.45 -0.55 8.37 7.54 1smgA7 LEU 42 HA -0.24 0.02 0.33 -0.75 4.35 3.71 1smgA7 LEU 42 HB2 -0.06 0.00 0.20 -0.04 1.64 1.74 1smgA7 LEU 42 HB3 -0.11 0.02 -0.07 -0.04 1.64 1.45 1smgA7 LEU 42 HG -0.25 0.01 -0.03 -0.04 1.64 1.32 1smgA7 LEU 42 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 1smgA7 LEU 42 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 1smgA7 GLY 43 H -0.06 0.36 -0.39 -0.55 8.43 7.79 1smgA7 GLY 43 HA2 -0.05 0.01 0.32 -0.51 4.01 3.78 1smgA7 GLY 43 HA3 -0.03 0.06 0.27 -0.51 4.01 3.80 1smgA7 THR 44 H -0.03 0.25 -0.31 -0.55 8.28 7.64 1smgA7 THR 44 HA 0.02 0.05 0.47 -0.75 4.39 4.19 1smgA7 THR 44 HB 0.07 0.13 0.11 -0.04 4.32 4.59 1smgA7 THR 44 HG23 0.17 -0.00 -0.08 -0.04 1.22 1.27 1smgA7 VAL 45 H -0.21 0.30 -0.28 -0.55 8.24 7.51 1smgA7 VAL 45 HA -0.12 0.03 0.38 -0.75 4.13 3.66 1smgA7 VAL 45 HB -0.27 0.10 0.15 -0.04 2.12 2.07 1smgA7 VAL 45 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1smgA7 VAL 45 HG23 -1.78 0.06 -0.08 -0.04 0.95 -0.89 1smgA7 MET 46 H -0.08 0.51 -0.22 -0.55 8.47 8.12 1smgA7 MET 46 HA -0.03 -0.05 0.44 -0.75 4.52 4.13 1smgA7 MET 46 HB2 -0.04 0.12 0.22 -0.04 2.15 2.41 1smgA7 MET 46 HB3 -0.03 0.23 0.20 -0.04 2.03 2.40 1smgA7 MET 46 HG2 -0.11 -0.07 -0.00 -0.04 2.63 2.41 1smgA7 MET 46 HG3 -0.08 -0.05 -0.02 -0.04 2.56 2.37 1smgA7 MET 46 HE3 -0.12 -0.02 -0.04 -0.04 2.10 1.88 1smgA7 ARG 47 H 0.01 0.24 -0.10 -0.55 8.46 8.05 1smgA7 ARG 47 HA 0.03 0.00 -0.01 -0.75 4.34 3.61 1smgA7 ARG 47 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 1smgA7 ARG 47 HB3 0.05 0.06 -0.06 -0.04 1.80 1.80 1smgA7 ARG 47 HG2 0.03 0.02 -0.02 -0.04 1.67 1.66 1smgA7 ARG 47 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.60 1smgA7 ARG 47 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1smgA7 ARG 47 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1smgA7 MET 48 H 0.09 0.21 -0.87 -0.55 8.47 7.35 1smgA7 MET 48 HA 0.12 0.02 0.42 -0.75 4.52 4.31 1smgA7 MET 48 HB2 0.26 0.10 0.20 -0.04 2.15 2.67 1smgA7 MET 48 HB3 0.31 -0.05 -0.02 -0.04 2.03 2.23 1smgA7 MET 48 HG2 0.17 -0.02 -0.02 -0.04 2.63 2.72 1smgA7 MET 48 HG3 0.36 -0.07 -0.05 -0.04 2.56 2.76 1smgA7 MET 48 HE3 0.11 -0.02 -0.04 -0.04 2.10 2.11 1smgA7 LEU 49 H 0.12 0.49 -0.00 -0.55 8.37 8.43 1smgA7 LEU 49 HA 0.15 0.01 0.45 -0.75 4.35 4.20 1smgA7 LEU 49 HB2 0.07 -0.04 0.12 -0.04 1.64 1.75 1smgA7 LEU 49 HB3 0.14 -0.08 0.07 -0.04 1.64 1.73 1smgA7 LEU 49 HG 0.12 0.41 0.20 -0.04 1.64 2.33 1smgA7 LEU 49 HD13 0.10 -0.05 -0.04 -0.04 0.93 0.91 1smgA7 LEU 49 HD23 0.28 -0.05 -0.08 -0.04 0.89 1.00 1smgA7 GLY 50 H 0.06 0.42 -0.22 -0.55 8.43 8.15 1smgA7 GLY 50 HA2 0.05 0.06 0.20 -0.51 4.01 3.81 1smgA7 GLY 50 HA3 0.05 0.09 0.62 -0.51 4.01 4.26 1smgA7 GLN 51 H 0.03 0.13 0.05 -0.55 8.47 8.14 1smgA7 GLN 51 HA 0.01 0.15 0.82 -0.75 4.36 4.58 1smgA7 GLN 51 HB2 -0.01 -0.02 -0.05 -0.04 2.15 2.03 1smgA7 GLN 51 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 1smgA7 GLN 51 HG2 -0.00 0.07 0.22 -0.04 2.40 2.65 1smgA7 GLN 51 HG3 -0.03 -0.03 -0.06 -0.04 2.39 2.23 1smgA7 GLN 51 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1smgA7 GLN 51 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 1smgA7 ASN 52 H 0.00 0.19 -0.03 -0.55 8.53 8.15 1smgA7 ASN 52 HA -0.01 0.13 0.74 -0.75 4.76 4.87 1smgA7 ASN 52 HB2 0.01 -0.02 -0.19 -0.04 2.88 2.64 1smgA7 ASN 52 HB3 0.01 -0.00 0.10 -0.04 2.79 2.85 1smgA7 ASN 52 HD21 -0.01 0.00 0.04 -0.04 7.03 7.02 1smgA7 ASN 52 HD22 -0.01 -0.08 -0.04 -0.04 7.74 7.57 1smgA7 PRO 53 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1smgA7 PRO 53 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.23 1smgA7 PRO 53 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 1smgA7 PRO 53 HG2 -0.04 0.01 -0.13 -0.04 2.03 1.83 1smgA7 PRO 53 HG3 -0.04 0.07 -0.07 -0.04 2.03 1.95 1smgA7 PRO 53 HD2 -0.03 0.11 0.07 -0.04 3.68 3.79 1smgA7 PRO 53 HD3 -0.03 0.17 -0.29 -0.04 3.65 3.46 1smgA7 THR 54 H -0.02 0.09 0.14 -0.55 8.28 7.95 1smgA7 THR 54 HA -0.01 0.21 0.57 -0.75 4.39 4.41 1smgA7 THR 54 HB -0.01 0.14 0.13 -0.04 4.32 4.54 1smgA7 THR 54 HG23 -0.01 -0.01 0.11 -0.04 1.22 1.27 1smgA7 LYS 55 H -0.01 0.23 0.17 -0.55 8.42 8.26 1smgA7 LYS 55 HA -0.02 0.10 0.36 -0.75 4.32 4.01 1smgA7 LYS 55 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 1smgA7 LYS 55 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 1smgA7 LYS 55 HG2 -0.01 -0.01 0.15 -0.04 1.46 1.55 1smgA7 LYS 55 HG3 -0.01 0.05 0.06 -0.04 1.46 1.53 1smgA7 LYS 55 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 1smgA7 LYS 55 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.67 1smgA7 LYS 55 HE2 -0.00 0.00 0.02 -0.04 2.99 2.96 1smgA7 LYS 55 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1smgA7 GLU 56 H -0.01 0.06 -0.37 -0.55 8.60 7.73 1smgA7 GLU 56 HA -0.01 0.08 0.37 -0.75 4.29 3.97 1smgA7 GLU 56 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1smgA7 GLU 56 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1smgA7 GLU 56 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.26 1smgA7 GLU 56 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1smgA7 GLU 57 H -0.02 0.14 -0.18 -0.55 8.60 8.00 1smgA7 GLU 57 HA -0.03 0.06 0.38 -0.75 4.29 3.95 1smgA7 GLU 57 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.07 1smgA7 GLU 57 HB3 -0.03 0.06 -0.09 -0.04 1.99 1.89 1smgA7 GLU 57 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 1smgA7 GLU 57 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1smgA7 LEU 58 H -0.03 0.25 -0.62 -0.55 8.37 7.42 1smgA7 LEU 58 HA -0.05 0.06 0.39 -0.75 4.35 3.99 1smgA7 LEU 58 HB2 -0.04 0.05 0.01 -0.04 1.64 1.62 1smgA7 LEU 58 HB3 -0.03 0.08 0.19 -0.04 1.64 1.84 1smgA7 LEU 58 HG -0.06 -0.01 -0.05 -0.04 1.64 1.47 1smgA7 LEU 58 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.78 1smgA7 LEU 58 HD23 -0.04 -0.02 -0.23 -0.04 0.89 0.56 1smgA7 ASP 59 H -0.02 0.57 0.05 -0.55 8.40 8.44 1smgA7 ASP 59 HA -0.02 -0.02 0.35 -0.75 4.63 4.19 1smgA7 ASP 59 HB2 -0.02 0.06 0.17 -0.04 2.71 2.88 1smgA7 ASP 59 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 1smgA7 ALA 60 H -0.02 0.38 -0.25 -0.55 8.40 7.96 1smgA7 ALA 60 HA -0.02 0.00 0.38 -0.75 4.34 3.94 1smgA7 ALA 60 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1smgA7 ILE 61 H -0.04 0.41 -0.39 -0.55 8.25 7.68 1smgA7 ILE 61 HA -0.05 0.00 0.40 -0.75 4.18 3.78 1smgA7 ILE 61 HB -0.06 0.18 0.26 -0.04 1.89 2.23 1smgA7 ILE 61 HG12 -0.06 -0.05 0.02 -0.04 1.49 1.35 1smgA7 ILE 61 HG13 -0.05 0.27 0.10 -0.04 1.21 1.49 1smgA7 ILE 61 HG23 -0.10 -0.03 -0.14 -0.04 0.93 0.62 1smgA7 ILE 61 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.66 1smgA7 ILE 62 H -0.04 0.57 -0.20 -0.55 8.25 8.03 1smgA7 ILE 62 HA -0.04 -0.03 0.38 -0.75 4.18 3.74 1smgA7 ILE 62 HB -0.02 0.22 0.16 -0.04 1.89 2.21 1smgA7 ILE 62 HG12 -0.04 -0.08 -0.03 -0.04 1.49 1.30 1smgA7 ILE 62 HG13 -0.04 0.21 -0.04 -0.04 1.21 1.30 1smgA7 ILE 62 HG23 -0.01 -0.04 -0.08 -0.04 0.93 0.76 1smgA7 ILE 62 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.72 1smgA7 GLU 63 H -0.03 0.44 -0.19 -0.55 8.60 8.27 1smgA7 GLU 63 HA -0.01 0.02 0.45 -0.75 4.29 3.99 1smgA7 GLU 63 HB2 -0.02 0.05 0.16 -0.04 2.09 2.23 1smgA7 GLU 63 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 1smgA7 GLU 63 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.29 1smgA7 GLU 63 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29 1smgA7 GLU 64 H -0.03 0.44 -0.25 -0.55 8.60 8.22 1smgA7 GLU 64 HA -0.02 0.08 0.52 -0.75 4.29 4.11 1smgA7 GLU 64 HB2 -0.04 0.09 0.11 -0.04 2.09 2.21 1smgA7 GLU 64 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 1smgA7 GLU 64 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.23 1smgA7 GLU 64 HG3 -0.03 0.07 -0.01 -0.04 2.34 2.33 1smgA7 VAL 65 H -0.04 0.30 -0.44 -0.55 8.24 7.51 1smgA7 VAL 65 HA -0.04 0.08 0.74 -0.75 4.13 4.15 1smgA7 VAL 65 HB -0.05 0.02 0.09 -0.04 2.12 2.15 1smgA7 VAL 65 HG13 -0.06 -0.05 0.10 -0.04 0.97 0.92 1smgA7 VAL 65 HG23 -0.09 -0.05 -0.09 -0.04 0.95 0.67 1smgA7 ASP 66 H -0.02 0.42 -0.24 -0.55 8.40 8.01 1smgA7 ASP 66 HA 0.00 0.02 0.72 -0.75 4.63 4.62 1smgA7 ASP 66 HB2 -0.01 0.30 0.25 -0.04 2.71 3.22 1smgA7 ASP 66 HB3 -0.00 -0.11 0.30 -0.04 2.70 2.85 1smgA7 GLU 67 H -0.00 0.46 -0.17 -0.55 8.60 8.34 1smgA7 GLU 67 HA -0.01 0.15 0.37 -0.75 4.29 4.05 1smgA7 GLU 67 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 1smgA7 GLU 67 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1smgA7 GLU 67 HG2 0.01 -0.24 0.11 -0.04 2.34 2.17 1smgA7 GLU 67 HG3 0.00 0.05 -0.12 -0.04 2.34 2.23 1smgA7 ASP 68 H 0.01 -0.00 -0.21 -0.55 8.40 7.65 1smgA7 ASP 68 HA 0.01 0.26 0.75 -0.75 4.63 4.89 1smgA7 ASP 68 HB2 0.02 0.06 0.06 -0.04 2.71 2.80 1smgA7 ASP 68 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 1smgA7 GLY 69 H 0.01 0.16 -0.46 -0.55 8.43 7.59 1smgA7 GLY 69 HA2 0.01 0.00 0.32 -0.51 4.01 3.83 1smgA7 GLY 69 HA3 0.00 0.12 0.33 -0.51 4.01 3.96 1smgA7 SER 70 H 0.02 -0.05 -0.28 -0.55 8.46 7.60 1smgA7 SER 70 HA 0.02 0.22 0.47 -0.75 4.49 4.44 1smgA7 SER 70 HB2 0.03 0.05 0.02 -0.04 3.95 4.00 1smgA7 SER 70 HB3 0.03 0.04 -0.01 -0.04 3.93 3.95 1smgA7 GLY 71 H 0.02 0.00 -0.16 -0.55 8.43 7.75 1smgA7 GLY 71 HA2 0.01 0.00 0.24 -0.51 4.01 3.75 1smgA7 GLY 71 HA3 0.02 0.23 0.67 -0.51 4.01 4.41 1smgA7 THR 72 H 0.03 0.02 -0.16 -0.55 8.28 7.63 1smgA7 THR 72 HA 0.04 0.09 0.75 -0.75 4.39 4.52 1smgA7 THR 72 HB 0.07 0.00 -0.11 -0.04 4.32 4.24 1smgA7 THR 72 HG23 0.03 0.05 -0.19 -0.04 1.22 1.07 1smgA7 ILE 73 H 0.11 0.36 0.09 -0.55 8.25 8.25 1smgA7 ILE 73 HA 0.11 0.15 0.95 -0.75 4.18 4.64 1smgA7 ILE 73 HB 0.24 0.05 0.03 -0.04 1.89 2.16 1smgA7 ILE 73 HG12 0.06 -0.18 -0.37 -0.04 1.49 0.95 1smgA7 ILE 73 HG13 0.03 -0.00 -0.12 -0.04 1.21 1.08 1smgA7 ILE 73 HG23 0.16 0.00 -0.18 -0.04 0.93 0.87 1smgA7 ILE 73 HD13 0.00 0.03 -0.14 -0.04 0.88 0.73 1smgA7 ASP 74 H 0.16 0.12 0.18 -0.55 8.40 8.31 1smgA7 ASP 74 HA 0.50 0.35 1.07 -0.75 4.63 5.80 1smgA7 ASP 74 HB2 0.12 -0.09 0.13 -0.04 2.71 2.83 1smgA7 ASP 74 HB3 0.18 0.02 0.17 -0.04 2.70 3.02 1smgA7 PHE 75 H 0.21 0.46 0.22 -0.55 8.34 8.68 1smgA7 PHE 75 HA -1.25 0.05 0.33 -0.75 4.62 3.00 1smgA7 PHE 75 HB2 -0.75 0.07 0.16 -0.04 3.15 2.59 1smgA7 PHE 75 HB3 -0.25 0.03 0.06 -0.04 3.06 2.85 1smgA7 PHE 75 HD2 -0.97 -0.01 -0.02 -0.04 7.28 6.24 1smgA7 PHE 75 HE2 -0.11 0.03 -0.24 -0.04 7.38 7.02 1smgA7 PHE 75 HZ -0.01 0.37 0.08 -0.04 7.32 7.72 1smgA7 GLU 76 H 0.03 0.08 -0.42 -0.55 8.60 7.75 1smgA7 GLU 76 HA -0.13 0.11 0.43 -0.75 4.29 3.95 1smgA7 GLU 76 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 1smgA7 GLU 76 HB3 -0.01 0.06 0.05 -0.04 1.99 2.04 1smgA7 GLU 76 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 1smgA7 GLU 76 HG3 0.05 -0.08 0.03 -0.04 2.34 2.30 1smgA7 GLU 77 H 0.03 0.11 -0.04 -0.55 8.60 8.15 1smgA7 GLU 77 HA -0.03 0.08 0.53 -0.75 4.29 4.12 1smgA7 GLU 77 HB2 0.07 -0.17 0.22 -0.04 2.09 2.17 1smgA7 GLU 77 HB3 0.00 0.11 0.22 -0.04 1.99 2.28 1smgA7 GLU 77 HG2 0.01 0.04 0.16 -0.04 2.34 2.51 1smgA7 GLU 77 HG3 0.03 -0.08 0.13 -0.04 2.34 2.38 1smgA7 PHE 78 H 0.02 0.36 -0.59 -0.55 8.34 7.57 1smgA7 PHE 78 HA -0.07 0.02 0.37 -0.75 4.62 4.18 1smgA7 PHE 78 HB2 -0.35 -0.01 0.06 -0.04 3.15 2.80 1smgA7 PHE 78 HB3 -0.42 0.03 0.04 -0.04 3.06 2.66 1smgA7 PHE 78 HD2 0.15 -0.02 -0.22 -0.04 7.28 7.15 1smgA7 PHE 78 HE2 0.17 0.01 -0.12 -0.04 7.38 7.40 1smgA7 PHE 78 HZ 0.02 0.03 -0.12 -0.04 7.32 7.22 1smgA7 LEU 79 H -0.21 0.44 -0.02 -0.55 8.37 8.03 1smgA7 LEU 79 HA -0.14 0.00 0.30 -0.75 4.35 3.76 1smgA7 LEU 79 HB2 -0.12 0.09 0.03 -0.04 1.64 1.60 1smgA7 LEU 79 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.54 1smgA7 LEU 79 HG -0.47 0.14 0.15 -0.04 1.64 1.42 1smgA7 LEU 79 HD13 -0.15 0.01 0.01 -0.04 0.93 0.76 1smgA7 LEU 79 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 1smgA7 VAL 80 H -0.10 0.15 -0.93 -0.55 8.24 6.80 1smgA7 VAL 80 HA -0.06 0.03 0.43 -0.75 4.13 3.78 1smgA7 VAL 80 HB -0.08 0.26 0.20 -0.04 2.12 2.45 1smgA7 VAL 80 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.77 1smgA7 VAL 80 HG23 -0.05 -0.04 -0.05 -0.04 0.95 0.77 1smgA7 MET 81 H -0.18 0.47 0.10 -0.55 8.47 8.31 1smgA7 MET 81 HA -0.15 0.02 0.36 -0.75 4.52 3.99 1smgA7 MET 81 HB2 -0.29 0.02 0.14 -0.04 2.15 1.97 1smgA7 MET 81 HB3 -0.48 0.04 0.03 -0.04 2.03 1.58 1smgA7 MET 81 HG2 -0.24 0.00 -0.07 -0.04 2.63 2.28 1smgA7 MET 81 HG3 -0.17 -0.00 0.03 -0.04 2.56 2.38 1smgA7 MET 81 HE3 -0.18 -0.01 -0.08 -0.04 2.10 1.80 1smgA7 MET 82 H -0.23 0.41 -0.56 -0.55 8.47 7.55 1smgA7 MET 82 HA -0.20 0.05 0.46 -0.75 4.52 4.09 1smgA7 MET 82 HB2 -0.43 -0.03 -0.01 -0.04 2.15 1.64 1smgA7 MET 82 HB3 -0.28 0.12 0.08 -0.04 2.03 1.91 1smgA7 MET 82 HG2 -0.18 0.04 -0.12 -0.04 2.63 2.33 1smgA7 MET 82 HG3 -0.16 -0.06 -0.24 -0.04 2.56 2.07 1smgA7 MET 82 HE3 -0.34 0.00 -0.02 -0.04 2.10 1.70 1smgA7 VAL 83 H -0.09 0.52 -0.00 -0.55 8.24 8.12 1smgA7 VAL 83 HA 0.01 -0.01 0.41 -0.75 4.13 3.79 1smgA7 VAL 83 HB -0.02 0.07 0.09 -0.04 2.12 2.21 1smgA7 VAL 83 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.92 1smgA7 VAL 83 HG23 0.08 0.04 0.09 -0.04 0.95 1.12 1smgA7 ARG 84 H -0.09 0.29 -0.75 -0.55 8.46 7.36 1smgA7 ARG 84 HA -0.06 0.00 0.35 -0.75 4.34 3.88 1smgA7 ARG 84 HB2 -0.10 0.07 0.13 -0.04 1.90 1.97 1smgA7 ARG 84 HB3 -0.08 -0.01 -0.05 -0.04 1.80 1.62 1smgA7 ARG 84 HG2 -0.07 -0.06 -0.01 -0.04 1.67 1.50 1smgA7 ARG 84 HG3 -0.06 -0.02 0.04 -0.04 1.67 1.60 1smgA7 ARG 84 HD2 -0.08 -0.01 -0.29 -0.04 3.22 2.79 1smgA7 ARG 84 HD3 -0.06 -0.03 -0.15 -0.04 3.22 2.94 1smgA7 GLN 85 H -0.07 0.29 -0.27 -0.55 8.47 7.88 1smgA7 GLN 85 HA -0.04 0.19 0.70 -0.75 4.36 4.45 1smgA7 GLN 85 HB2 -0.06 0.06 0.12 -0.04 2.15 2.23 1smgA7 GLN 85 HB3 -0.03 -0.01 -0.10 -0.04 2.02 1.83 1smgA7 GLN 85 HG2 -0.06 -0.00 -0.12 -0.04 2.40 2.18 1smgA7 GLN 85 HG3 -0.05 -0.04 -0.06 -0.04 2.39 2.21 1smgA7 GLN 85 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.86 1smgA7 GLN 85 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.50 1smgA7 MET 86 H -0.04 0.37 0.06 -0.55 8.47 8.31 1smgA7 MET 86 HA 0.00 -0.01 0.23 -0.75 4.52 3.99 1smgA7 MET 86 HB2 0.03 0.07 0.08 -0.04 2.15 2.28 1smgA7 MET 86 HB3 0.07 0.01 -0.09 -0.04 2.03 1.98 1smgA7 MET 86 HG2 0.04 -0.02 0.01 -0.04 2.63 2.63 1smgA7 MET 86 HG3 0.03 0.01 -0.00 -0.04 2.56 2.56 1smgA7 MET 86 HE3 0.18 -0.01 -0.07 -0.04 2.10 2.16 1smgA7 LYS 87 H -0.06 0.29 -0.62 -0.55 8.42 7.47 1smgA7 LYS 87 HA -0.15 -0.07 0.31 -0.75 4.32 3.66 1smgA7 LYS 87 HB2 -0.07 0.25 0.04 -0.04 1.87 2.06 1smgA7 LYS 87 HB3 -0.07 -0.08 -0.03 -0.04 1.79 1.57 1smgA7 LYS 87 HG2 -0.12 -0.07 0.05 -0.04 1.46 1.28 1smgA7 LYS 87 HG3 -0.07 -0.05 -0.00 -0.04 1.46 1.30 1smgA7 LYS 87 HD2 -0.12 0.02 0.01 -0.04 1.69 1.56 1smgA7 LYS 87 HD3 -0.15 -0.04 -0.00 -0.04 1.68 1.44 1smgA7 LYS 87 HE2 -0.07 -0.05 -0.02 -0.04 2.99 2.81 1smgA7 LYS 87 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1smgA7 GLU 88 H -0.05 0.30 -0.17 -0.55 8.60 8.14 1smgA7 GLU 88 HA -0.04 0.10 0.71 -0.75 4.29 4.31 1smgA7 GLU 88 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.00 1smgA7 GLU 88 HB3 -0.03 -0.15 -0.02 -0.04 1.99 1.74 1smgA7 GLU 88 HG2 -0.04 0.09 0.13 -0.04 2.34 2.47 1smgA7 GLU 88 HG3 -0.05 0.01 -0.28 -0.04 2.34 1.97 1smgA7 ASP 89 H -0.02 0.18 -0.01 -0.55 8.40 8.00 1smgA7 ASP 89 HA -0.02 0.20 0.81 -0.75 4.63 4.87 1smgA7 ASP 89 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1smgA7 ASP 89 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.82 1smgA7 ALA 90 H -0.02 0.27 -0.46 -0.55 8.40 7.64 1smgA7 ALA 90 HA -0.02 0.03 0.14 -0.75 4.34 3.74 1smgA7 ALA 90 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.26